ethyl (Z)-3-anilino-2-nitroprop-2-enoate

C11H12N2O4 — CID 5200206

IUPACethyl (Z)-3-anilino-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)10(13(15)16)8-12-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8-
InChIKeyKTOJZPHFRXGBDD-NTMALXAHSA-N
MW236.23 g/mol
LogP1.78
Rot. Bonds5

About ethyl (Z)-3-anilino-2-nitroprop-2-enoate

ethyl (Z)-3-anilino-2-nitroprop-2-enoate (PubChem CID 5200206) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl (Z)-3-anilino-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-anilino-2-nitroprop-2-enoate
PubChem CID5200206
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl (Z)-3-anilino-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)10(13(15)16)8-12-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8-
InChIKeyKTOJZPHFRXGBDD-NTMALXAHSA-N
XLogP1.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-anilino-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-anilino-2-nitroprop-2-enoate (CID 5200206) is ethyl (Z)-3-anilino-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-anilino-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-anilino-2-nitroprop-2-enoate is CCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-anilino-2-nitroprop-2-enoate?
The InChIKey is KTOJZPHFRXGBDD-NTMALXAHSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-11(14)10(13(15)16)8-12-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-3-anilino-2-nitroprop-2-enoate?
ethyl (Z)-3-anilino-2-nitroprop-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-anilino-2-nitroprop-2-enoate is sourced from PubChem (CID 5200206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).